Hi all,
my version (nwchem-6.1.1_25sep12) seems to not be able to continue interrupted Raman calculations.
my input:
echo
restart
geometry NOCENTER NOAUTOZ NOAUTOSYM
symmetry c1
N 2.78948958 -0.48336085 4.69130599
[...]
end
basis
* library 6-31g**
end
cosmo
off
end
dft
convergence energy 1d-8
iterations 200
grid xfine
direct
xc xwpbe 1.00 cpbe96 1.0 hfexch 1.00
cam 0.3 cam_alpha 0.00 cam_beta 1.00
end
hessian
thresh 1d-8
end
freq
reuse
end
raman
resonance
width 15.0
LAST 46
end
property
response 1 9.950502E-2
damping 0.007
end
task dft raman
is it me or it is not supported yet?
thanks.
|